GENERAL INFO

Title: 000070896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 4 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1515.29527737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0011 0.0001 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8839 -161.9021 -158.3583 0.0047 -0.0016 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1515.29537352 Eh
Zero-point correction 0.373276 Eh
Thermal correction to Energy 0.399372 Eh
Thermal correction to Enthalpy 0.400316 Eh
Thermal correction to Gibbs Free Energy 0.310356 Eh
Sum of electronic and zero-point Energies -1514.922098 Eh
Sum of electronic and thermal Energies -1514.896001 Eh
Sum of electronic and thermal Enthalpies -1514.895057 Eh
Sum of electronic and thermal Free Energies -1514.985018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0002 0.0001 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8827 -161.9024 -158.3561 -0.0028 0.0014 0.0079

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